Execution Time2.37s

Test: UNRES_ss_static_min (Failed)
Build: Linux-pgi-MPI E0LL2Y (dell15) on 2023-06-03 04:03:19
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6

Exit Value2

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Test output
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.

The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.

  Local host: dell15
--------------------------------------------------------------------------
[dell15:162611] *** Process received signal ***
[dell15:162611] Signal: Segmentation fault (11)
[dell15:162611] Signal code: Address not mapped (1)
[dell15:162611] Failing at address: 0x78241c4c
[dell15:162611] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x10330)[0x2b581838c330]
[dell15:162611] [ 1] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4111b3]
[dell15:162611] [ 2] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b9cda]
[dell15:162611] [ 3] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b918a]
[dell15:162611] [ 4] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403d73]
[dell15:162611] [ 5] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf5)[0x2b5819237f45]
[dell15:162611] [ 6] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403c79]
[dell15:162611] *** End of error message ***
[dell15:162610] *** Process received signal ***
[dell15:162610] Signal: Segmentation fault (11)
[dell15:162610] Signal code: Address not mapped (1)
[dell15:162610] Failing at address: 0xc081ac93
[dell15:162610] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x10330)[0x2b04a65a8330]
[dell15:162610] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x155c20)[0x2b04a7587c20]
[dell15:162610] [ 2] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(+0x6ce4c)[0x2b04a533be4c]
[dell15:162610] [ 3] /opt/pgi/linux86-64-llvm/19.10/lib/libpgf90.so(pgf90io_fmt_writea+0xbe)[0x2b04a53391ce]
[dell15:162610] [ 4] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4112a2]
[dell15:162610] [ 5] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b9cda]
[dell15:162610] [ 6] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x4b918a]
[dell15:162610] [ 7] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403d73]
[dell15:162610] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf5)[0x2b04a7453f45]
[dell15:162610] [ 9] /tmp/cdash/build/bin/unresMD_pgf90_MPI_E0LL2Y.exe[0x403c79]
[dell15:162610] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node dell15 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[dell15:162605] 1 more process has sent help message help-btl-vader.txt / cma-permission-denied
[dell15:162605] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 Processor            0  out of            2  rank in CG_COMM            0 
  size of CG_COMM            2  size of FG_COMM            1  rank in FG_COMM1 
 Processor            1  out of            2  rank in CG_COMM            1 
  size of CG_COMM            2  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
            0  size of FG_COMM1            1
Inside initializeInside initialize thetname_pdb 
 /tmp/cdash/source/PARAM/thetaml.5parm                                                                                                                                                                                                                           
 thetname_pdb 
 /tmp/cdash/source/PARAM/thetaml.5parm                                                                                                                                                                                                                           
           51  opened
           51  opened
 MPI: node=             1  iseed=                  -2222665
 MPI: node=             0  iseed=                  -1111332
 indpdb=           25  pdbref=  T
 indpdb=           25  pdbref=  T
 Call Read_Bridge.
 ns=            4
 Call Read_Bridge.
 ns=            4
 Processor            1            0            0  ivec_start            1 
  ivec_end           39
 Processor            0            0            0  ivec_start            1 
  ivec_end           39
 after etotal
 after etotal
 Calling MINIM_DC
 Calling MINIM_DC
 check_ecart before sumsl
 check_ecart before sumsl
 check_ecart
 check_ecart
 SUMSL return code is            8  eval           239
 # eval/s    586.8446866026161     
 refstr=  T
 SUMSL return code is            8  eval           239
 # eval/s    579.4586327439772     
 refstr=  T
initial energy=134.838 reference=134.8382
SUMSL return code
ERROR = SUMSL return code is not 4
but not failing this test, it is known problem with dissulfides
CRITICAL: energy is loo large 15.326200, ene= -135.995600